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	hartrees
Energy at 0K	-476.737739
Energy at 298.15K	-476.742184
HF Energy	-476.737739
Nuclear repulsion energy	100.686414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3134	16.33
2	A₁	1477	1477	2.21
3	A₁	1156	1156	1.63
4	A₁	1029	1029	0.71
5	A₁	651	651	25.07
6	A₂	3224	3224	0.00
7	A₂	1180	1180	0.00
8	A₂	887	887	0.00
9	B₁	3238	3238	3.55
10	B₁	948	948	3.23
11	B₁	825	825	0.59
12	B₂	3132	3132	12.19
13	B₂	1448	1448	1.13
14	B₂	1053	1053	22.26
15	B₂	681	681	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.741	-0.802
C3	0.000	-0.741	-0.802
H4	-0.920	1.257	-1.075
H5	0.920	1.257	-1.075
H6	0.920	-1.257	-1.075
H7	-0.920	-1.257	-1.075

	S1	C2	C3	H4	H5	H6	H7
S1		1.8297	1.8297	2.4930	2.4930	2.4930	2.4930
C2	1.8297		1.4815	1.0902	1.0902	2.2168	2.2168
C3	1.8297	1.4815		2.2168	2.2168	1.0902	1.0902
H4	2.4930	1.0902	2.2168		1.8408	3.1166	2.5148
H5	2.4930	1.0902	2.2168	1.8408		2.5148	3.1166
H6	2.4930	2.2168	1.0902	3.1166	2.5148		1.8408
H7	2.4930	2.2168	1.0902	2.5148	3.1166	1.8408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.118	S1	C2	H4	114.884
S1	C2	H5	114.884	S1	C3	C2	66.118
S1	C3	H6	114.884	S1	C3	H7	114.884
C2	S1	C3	47.765	C2	C3	H6	118.287
C2	C3	H7	118.287	C3	C2	H4	118.287
C3	C2	H5	118.287	H4	C2	H5	115.182
H6	C3	H7	115.182

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	-0.177
2	C	1.505
3	C	1.505
4	H	-0.708
5	H	-0.708
6	H	-0.708
7	H	-0.708

	x	y	z	Total
	0.000	0.000	-2.004	2.004
CHELPG
AIM
ESP

<r²>	56.826
(<r²>)^1/2	7.538

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)